Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Fadwa El-Mellouhi, Normand Mousseau, Pablo Ordejón

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74 Citations (Scopus)


We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

Original languageEnglish
Article number205202
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - 1 Nov 2004
Externally publishedYes


ASJC Scopus subject areas

  • Condensed Matter Physics

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